USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 26 CYS SG : rot 158:sc= 0.673 USER MOD Set 1.2: B 29 CYS SG : rot -109:sc= 0.132 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -2.24 K(o=0.11,f=-0.92) USER MOD Set 1.4: B 39 CYS SG : rot -150:sc= 0.333 USER MOD Set 1.5: B 41 LYS NZ :NH3+ 172:sc= 1.21 (180deg=0.901) USER MOD Single : B 25 GLN : amide:sc= -1.14 K(o=-1.1,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 145:sc= 1.03 (180deg=0.357) USER MOD Single : B 32 LYS NZ :NH3+ -161:sc= 0.525 (180deg=0.344) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ -171:sc= -0.0178 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.745 2.078 0.465 1.00 0.00 N ATOM 312 CA ARG B 23 7.936 2.865 1.381 1.00 0.00 C ATOM 313 C ARG B 23 7.108 3.885 0.616 1.00 0.00 C ATOM 314 O ARG B 23 6.005 4.190 1.037 1.00 0.00 O ATOM 315 CB ARG B 23 8.818 3.501 2.456 1.00 0.00 C ATOM 316 CG ARG B 23 9.528 2.383 3.235 1.00 0.00 C ATOM 317 CD ARG B 23 9.204 2.404 4.731 1.00 0.00 C ATOM 318 NE ARG B 23 9.827 3.537 5.431 1.00 0.00 N ATOM 319 CZ ARG B 23 11.109 3.615 5.822 1.00 0.00 C ATOM 320 NH1 ARG B 23 11.990 2.662 5.485 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.513 4.656 6.562 1.00 0.00 N ATOM 0 HA ARG B 23 7.231 2.212 1.896 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.550 4.167 1.999 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.214 4.107 3.131 1.00 0.00 H new ATOM 0 HG2 ARG B 23 9.240 1.417 2.819 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.605 2.480 3.100 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.123 2.450 4.864 1.00 0.00 H new ATOM 0 HD3 ARG B 23 9.541 1.472 5.185 1.00 0.00 H new ATOM 0 HE ARG B 23 9.230 4.338 5.639 1.00 0.00 H new ATOM 0 HH11 ARG B 23 11.689 1.865 4.924 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.961 2.734 5.789 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.848 5.383 6.825 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.486 4.721 6.862 1.00 0.00 H new ATOM 335 N ASP B 24 7.607 4.377 -0.516 1.00 0.00 N ATOM 336 CA ASP B 24 6.883 5.264 -1.417 1.00 0.00 C ATOM 337 C ASP B 24 5.535 4.670 -1.856 1.00 0.00 C ATOM 338 O ASP B 24 4.484 5.290 -1.698 1.00 0.00 O ATOM 339 CB ASP B 24 7.764 5.506 -2.649 1.00 0.00 C ATOM 340 CG ASP B 24 9.108 6.127 -2.279 1.00 0.00 C ATOM 341 OD1 ASP B 24 9.991 5.350 -1.854 1.00 0.00 O ATOM 342 OD2 ASP B 24 9.227 7.363 -2.424 1.00 0.00 O ATOM 0 H ASP B 24 8.551 4.163 -0.838 1.00 0.00 H new ATOM 0 HA ASP B 24 6.667 6.195 -0.894 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.932 4.561 -3.166 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.241 6.162 -3.345 1.00 0.00 H new ATOM 347 N GLN B 25 5.601 3.471 -2.443 1.00 0.00 N ATOM 348 CA GLN B 25 4.520 2.785 -3.145 1.00 0.00 C ATOM 349 C GLN B 25 3.671 1.891 -2.231 1.00 0.00 C ATOM 350 O GLN B 25 4.103 1.521 -1.139 1.00 0.00 O ATOM 351 CB GLN B 25 5.137 1.973 -4.296 1.00 0.00 C ATOM 352 CG GLN B 25 6.095 0.887 -3.781 1.00 0.00 C ATOM 353 CD GLN B 25 6.877 0.204 -4.898 1.00 0.00 C ATOM 354 OE1 GLN B 25 8.104 0.209 -4.887 1.00 0.00 O ATOM 355 NE2 GLN B 25 6.180 -0.424 -5.842 1.00 0.00 N ATOM 0 H GLN B 25 6.462 2.924 -2.439 1.00 0.00 H new ATOM 0 HA GLN B 25 3.830 3.536 -3.529 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.342 1.509 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.675 2.644 -4.966 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.795 1.333 -3.075 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.524 0.137 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN B 25 5.160 -0.407 -5.819 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.665 -0.922 -6.588 1.00 0.00 H new ATOM 364 N CYS B 26 2.465 1.533 -2.704 1.00 0.00 N ATOM 365 CA CYS B 26 1.542 0.640 -2.010 1.00 0.00 C ATOM 366 C CYS B 26 2.167 -0.742 -1.829 1.00 0.00 C ATOM 367 O CYS B 26 2.686 -1.327 -2.775 1.00 0.00 O ATOM 368 CB CYS B 26 0.197 0.543 -2.756 1.00 0.00 C ATOM 369 SG CYS B 26 -0.982 -0.637 -2.050 1.00 0.00 S ATOM 0 H CYS B 26 2.104 1.867 -3.598 1.00 0.00 H new ATOM 0 HA CYS B 26 1.344 1.058 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.265 1.530 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.392 0.265 -3.792 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.186 -0.326 -2.429 1.00 0.00 H new ATOM 374 N ALA B 27 2.116 -1.259 -0.599 1.00 0.00 N ATOM 375 CA ALA B 27 2.644 -2.568 -0.246 1.00 0.00 C ATOM 376 C ALA B 27 1.849 -3.708 -0.881 1.00 0.00 C ATOM 377 O ALA B 27 2.407 -4.743 -1.241 1.00 0.00 O ATOM 378 CB ALA B 27 2.605 -2.724 1.276 1.00 0.00 C ATOM 0 H ALA B 27 1.698 -0.766 0.190 1.00 0.00 H new ATOM 0 HA ALA B 27 3.665 -2.626 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA B 27 2.999 -3.702 1.552 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.212 -1.945 1.737 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.576 -2.636 1.625 1.00 0.00 H new ATOM 384 N TYR B 28 0.533 -3.516 -0.979 1.00 0.00 N ATOM 385 CA TYR B 28 -0.439 -4.531 -1.334 1.00 0.00 C ATOM 386 C TYR B 28 -0.417 -4.819 -2.828 1.00 0.00 C ATOM 387 O TYR B 28 -0.264 -5.965 -3.248 1.00 0.00 O ATOM 388 CB TYR B 28 -1.821 -4.020 -0.911 1.00 0.00 C ATOM 389 CG TYR B 28 -2.871 -5.097 -0.729 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.996 -5.736 0.514 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.726 -5.457 -1.786 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.973 -6.727 0.708 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.720 -6.431 -1.589 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.844 -7.066 -0.341 1.00 0.00 C ATOM 395 OH TYR B 28 -5.812 -8.008 -0.151 1.00 0.00 O ATOM 0 H TYR B 28 0.105 -2.607 -0.804 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.200 -5.464 -0.824 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.718 -3.471 0.025 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.175 -3.311 -1.659 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.338 -5.465 1.326 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.619 -4.984 -2.751 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.054 -7.227 1.662 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.388 -6.692 -2.396 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.326 -8.120 -0.978 1.00 0.00 H new ATOM 405 N CYS B 29 -0.590 -3.751 -3.608 1.00 0.00 N ATOM 406 CA CYS B 29 -0.831 -3.780 -5.038 1.00 0.00 C ATOM 407 C CYS B 29 0.089 -2.843 -5.816 1.00 0.00 C ATOM 408 O CYS B 29 0.174 -3.004 -7.033 1.00 0.00 O ATOM 409 CB CYS B 29 -2.294 -3.431 -5.315 1.00 0.00 C ATOM 410 SG CYS B 29 -2.685 -1.664 -5.376 1.00 0.00 S ATOM 0 H CYS B 29 -0.563 -2.802 -3.236 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.611 -4.790 -5.384 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.581 -3.880 -6.266 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.910 -3.894 -4.544 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.376 -1.336 -4.325 1.00 0.00 H new ATOM 415 N LYS B 30 0.768 -1.888 -5.149 1.00 0.00 N ATOM 416 CA LYS B 30 1.743 -1.003 -5.779 1.00 0.00 C ATOM 417 C LYS B 30 1.153 -0.357 -7.040 1.00 0.00 C ATOM 418 O LYS B 30 1.675 -0.511 -8.143 1.00 0.00 O ATOM 419 CB LYS B 30 3.119 -1.685 -5.951 1.00 0.00 C ATOM 420 CG LYS B 30 3.185 -3.214 -6.087 1.00 0.00 C ATOM 421 CD LYS B 30 3.059 -3.945 -4.740 1.00 0.00 C ATOM 422 CE LYS B 30 2.694 -5.416 -4.953 1.00 0.00 C ATOM 423 NZ LYS B 30 2.753 -6.172 -3.690 1.00 0.00 N ATOM 0 H LYS B 30 0.647 -1.716 -4.151 1.00 0.00 H new ATOM 0 HA LYS B 30 1.959 -0.169 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.590 -1.256 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.734 -1.405 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.388 -3.549 -6.751 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.129 -3.491 -6.557 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.999 -3.874 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.297 -3.461 -4.128 1.00 0.00 H new ATOM 0 HE2 LYS B 30 1.691 -5.486 -5.375 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.376 -5.861 -5.677 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.008 -6.898 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.683 -6.630 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.610 -5.523 -2.890 1.00 0.00 H new ATOM 437 N GLU B 31 0.045 0.370 -6.840 1.00 0.00 N ATOM 438 CA GLU B 31 -0.698 1.093 -7.864 1.00 0.00 C ATOM 439 C GLU B 31 -0.700 2.583 -7.510 1.00 0.00 C ATOM 440 O GLU B 31 -0.543 2.949 -6.345 1.00 0.00 O ATOM 441 CB GLU B 31 -2.125 0.525 -7.947 1.00 0.00 C ATOM 442 CG GLU B 31 -2.911 0.997 -9.178 1.00 0.00 C ATOM 443 CD GLU B 31 -4.321 0.415 -9.209 1.00 0.00 C ATOM 444 OE1 GLU B 31 -5.217 1.041 -8.600 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.483 -0.651 -9.840 1.00 0.00 O ATOM 0 H GLU B 31 -0.371 0.470 -5.914 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.232 0.974 -8.842 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.072 -0.564 -7.957 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.672 0.809 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.967 2.086 -9.178 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.378 0.706 -10.083 1.00 0.00 H new ATOM 452 N LYS B 32 -0.906 3.420 -8.535 1.00 0.00 N ATOM 453 CA LYS B 32 -1.066 4.856 -8.522 1.00 0.00 C ATOM 454 C LYS B 32 -0.324 5.577 -7.393 1.00 0.00 C ATOM 455 O LYS B 32 0.905 5.553 -7.372 1.00 0.00 O ATOM 456 CB LYS B 32 -2.561 5.156 -8.679 1.00 0.00 C ATOM 457 CG LYS B 32 -3.525 4.485 -7.685 1.00 0.00 C ATOM 458 CD LYS B 32 -4.928 4.422 -8.305 1.00 0.00 C ATOM 459 CE LYS B 32 -5.934 3.766 -7.354 1.00 0.00 C ATOM 460 NZ LYS B 32 -7.073 3.186 -8.083 1.00 0.00 N ATOM 0 H LYS B 32 -0.969 3.057 -9.486 1.00 0.00 H new ATOM 0 HA LYS B 32 -0.550 5.301 -9.373 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -2.698 6.235 -8.605 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -2.859 4.865 -9.686 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -3.176 3.481 -7.443 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -3.552 5.047 -6.751 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -5.263 5.429 -8.552 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.889 3.861 -9.239 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -5.435 2.986 -6.778 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -6.297 4.506 -6.641 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -7.868 3.044 -7.428 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -7.363 3.832 -8.845 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -6.794 2.271 -8.492 1.00 0.00 H new ATOM 474 N GLY B 33 -1.053 6.248 -6.496 1.00 0.00 N ATOM 475 CA GLY B 33 -0.485 7.121 -5.482 1.00 0.00 C ATOM 476 C GLY B 33 -1.145 6.946 -4.118 1.00 0.00 C ATOM 477 O GLY B 33 -0.920 7.777 -3.240 1.00 0.00 O ATOM 0 H GLY B 33 -2.071 6.194 -6.459 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.583 6.921 -5.393 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.589 8.158 -5.801 1.00 0.00 H new ATOM 481 N HIS B 34 -1.930 5.876 -3.919 1.00 0.00 N ATOM 482 CA HIS B 34 -2.409 5.524 -2.585 1.00 0.00 C ATOM 483 C HIS B 34 -1.332 4.684 -1.885 1.00 0.00 C ATOM 484 O HIS B 34 -0.207 4.579 -2.376 1.00 0.00 O ATOM 485 CB HIS B 34 -3.788 4.846 -2.656 1.00 0.00 C ATOM 486 CG HIS B 34 -3.779 3.460 -3.243 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.402 3.110 -4.416 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.226 2.289 -2.809 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.116 1.812 -4.620 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.454 1.198 -3.628 1.00 0.00 N ATOM 0 H HIS B 34 -2.241 5.249 -4.661 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.569 6.418 -1.982 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.206 4.797 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.455 5.472 -3.248 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.968 3.713 -5.013 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.654 2.220 -1.895 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.401 1.297 -5.525 1.00 0.00 H new ATOM 498 N TRP B 35 -1.666 4.078 -0.741 1.00 0.00 N ATOM 499 CA TRP B 35 -0.745 3.240 0.013 1.00 0.00 C ATOM 500 C TRP B 35 -1.475 2.039 0.605 1.00 0.00 C ATOM 501 O TRP B 35 -2.700 1.986 0.544 1.00 0.00 O ATOM 502 CB TRP B 35 -0.124 4.115 1.105 1.00 0.00 C ATOM 503 CG TRP B 35 1.313 3.897 1.423 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.285 3.543 0.555 1.00 0.00 C ATOM 505 CD2 TRP B 35 1.968 4.066 2.706 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.480 3.424 1.224 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.349 3.763 2.552 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.536 4.490 3.976 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.255 3.841 3.616 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.422 4.531 5.061 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.782 4.225 4.877 1.00 0.00 C ATOM 0 H TRP B 35 -2.589 4.159 -0.315 1.00 0.00 H new ATOM 0 HA TRP B 35 0.037 2.841 -0.633 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.250 5.158 0.813 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.697 3.969 2.020 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.145 3.378 -0.503 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.353 3.123 0.791 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.507 4.788 4.117 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.299 3.609 3.467 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.059 4.799 6.042 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.465 4.286 5.712 1.00 0.00 H new ATOM 522 N ALA B 36 -0.748 1.085 1.204 1.00 0.00 N ATOM 523 CA ALA B 36 -1.386 -0.063 1.849 1.00 0.00 C ATOM 524 C ALA B 36 -2.297 0.352 3.014 1.00 0.00 C ATOM 525 O ALA B 36 -3.198 -0.401 3.382 1.00 0.00 O ATOM 526 CB ALA B 36 -0.346 -1.109 2.250 1.00 0.00 C ATOM 0 H ALA B 36 0.271 1.088 1.253 1.00 0.00 H new ATOM 0 HA ALA B 36 -2.046 -0.530 1.118 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.844 -1.953 2.727 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.183 -1.455 1.362 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.366 -0.666 2.947 1.00 0.00 H new ATOM 532 N LYS B 37 -2.108 1.567 3.552 1.00 0.00 N ATOM 533 CA LYS B 37 -3.009 2.192 4.510 1.00 0.00 C ATOM 534 C LYS B 37 -4.389 2.473 3.904 1.00 0.00 C ATOM 535 O LYS B 37 -5.387 2.460 4.622 1.00 0.00 O ATOM 536 CB LYS B 37 -2.427 3.531 4.965 1.00 0.00 C ATOM 537 CG LYS B 37 -1.089 3.397 5.689 1.00 0.00 C ATOM 538 CD LYS B 37 -1.120 2.648 7.025 1.00 0.00 C ATOM 539 CE LYS B 37 -2.060 3.311 8.030 1.00 0.00 C ATOM 540 NZ LYS B 37 -1.807 2.819 9.397 1.00 0.00 N ATOM 0 H LYS B 37 -1.303 2.149 3.322 1.00 0.00 H new ATOM 0 HA LYS B 37 -3.118 1.498 5.343 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -2.298 4.177 4.096 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -3.141 4.023 5.625 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -0.389 2.888 5.026 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.692 4.397 5.865 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -1.437 1.619 6.857 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -0.114 2.608 7.442 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.927 4.392 7.999 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -3.095 3.109 7.753 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -2.459 3.285 10.060 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -1.958 1.790 9.429 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.826 3.034 9.667 1.00 0.00 H new ATOM 554 N ASP B 38 -4.419 2.783 2.603 1.00 0.00 N ATOM 555 CA ASP B 38 -5.572 3.290 1.863 1.00 0.00 C ATOM 556 C ASP B 38 -5.911 2.413 0.645 1.00 0.00 C ATOM 557 O ASP B 38 -6.592 2.872 -0.270 1.00 0.00 O ATOM 558 CB ASP B 38 -5.220 4.723 1.422 1.00 0.00 C ATOM 559 CG ASP B 38 -6.389 5.486 0.800 1.00 0.00 C ATOM 560 OD1 ASP B 38 -7.450 5.540 1.459 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.195 6.011 -0.318 1.00 0.00 O ATOM 0 H ASP B 38 -3.595 2.680 2.010 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.458 3.275 2.498 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.855 5.279 2.286 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.403 4.680 0.702 1.00 0.00 H new ATOM 566 N CYS B 39 -5.436 1.161 0.591 1.00 0.00 N ATOM 567 CA CYS B 39 -5.545 0.376 -0.630 1.00 0.00 C ATOM 568 C CYS B 39 -7.000 -0.044 -0.883 1.00 0.00 C ATOM 569 O CYS B 39 -7.629 -0.611 0.009 1.00 0.00 O ATOM 570 CB CYS B 39 -4.610 -0.831 -0.582 1.00 0.00 C ATOM 571 SG CYS B 39 -4.544 -1.792 -2.119 1.00 0.00 S ATOM 0 H CYS B 39 -4.981 0.683 1.369 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.235 0.999 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.605 -0.487 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.926 -1.487 0.229 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.293 -3.037 -1.842 1.00 0.00 H new ATOM 576 N PRO B 40 -7.546 0.229 -2.081 1.00 0.00 N ATOM 577 CA PRO B 40 -8.902 -0.115 -2.472 1.00 0.00 C ATOM 578 C PRO B 40 -9.037 -1.598 -2.844 1.00 0.00 C ATOM 579 O PRO B 40 -10.145 -2.132 -2.817 1.00 0.00 O ATOM 580 CB PRO B 40 -9.196 0.801 -3.652 1.00 0.00 C ATOM 581 CG PRO B 40 -7.848 0.891 -4.359 1.00 0.00 C ATOM 582 CD PRO B 40 -6.878 0.903 -3.182 1.00 0.00 C ATOM 0 HA PRO B 40 -9.613 0.024 -1.657 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.966 0.387 -4.303 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.547 1.780 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.676 0.043 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.764 1.792 -4.967 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.950 0.394 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.615 1.925 -2.908 1.00 0.00 H new ATOM 590 N LYS B 41 -7.925 -2.264 -3.183 1.00 0.00 N ATOM 591 CA LYS B 41 -7.892 -3.692 -3.469 1.00 0.00 C ATOM 592 C LYS B 41 -8.082 -4.453 -2.160 1.00 0.00 C ATOM 593 O LYS B 41 -8.888 -5.377 -2.073 1.00 0.00 O ATOM 594 CB LYS B 41 -6.555 -4.093 -4.111 1.00 0.00 C ATOM 595 CG LYS B 41 -6.063 -3.180 -5.239 1.00 0.00 C ATOM 596 CD LYS B 41 -6.998 -3.164 -6.451 1.00 0.00 C ATOM 597 CE LYS B 41 -6.458 -2.235 -7.545 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.116 -2.636 -8.005 1.00 0.00 N ATOM 0 H LYS B 41 -7.014 -1.813 -3.266 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.690 -3.935 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.793 -4.122 -3.332 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.650 -5.106 -4.502 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -5.957 -2.165 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.073 -3.506 -5.556 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -7.105 -4.174 -6.846 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.991 -2.834 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -7.145 -2.235 -8.391 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.420 -1.214 -7.166 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.848 -2.067 -8.833 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -4.427 -2.482 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.125 -3.643 -8.265 1.00 0.00 H new ATOM 612 N LYS B 42 -7.328 -4.029 -1.142 1.00 0.00 N ATOM 613 CA LYS B 42 -7.432 -4.522 0.216 1.00 0.00 C ATOM 614 C LYS B 42 -8.829 -4.187 0.755 1.00 0.00 C ATOM 615 O LYS B 42 -9.288 -3.062 0.560 1.00 0.00 O ATOM 616 CB LYS B 42 -6.331 -3.866 1.055 1.00 0.00 C ATOM 617 CG LYS B 42 -6.248 -4.422 2.479 1.00 0.00 C ATOM 618 CD LYS B 42 -5.173 -3.650 3.252 1.00 0.00 C ATOM 619 CE LYS B 42 -5.049 -4.101 4.713 1.00 0.00 C ATOM 620 NZ LYS B 42 -6.314 -3.980 5.456 1.00 0.00 N ATOM 0 H LYS B 42 -6.611 -3.312 -1.253 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.301 -5.603 0.258 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.371 -4.009 0.559 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.509 -2.792 1.101 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.213 -4.326 2.978 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -6.005 -5.484 2.455 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -4.212 -3.779 2.754 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -5.406 -2.586 3.224 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.714 -5.138 4.741 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.283 -3.505 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -6.140 -4.151 6.467 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -6.702 -3.024 5.328 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -6.995 -4.680 5.099 1.00 0.00 H new